4.3 Article

The Crystal Structure of 5-Aminouracil and the Ambiguity of Alternative Polymorphs#

Journal

ISRAEL JOURNAL OF CHEMISTRY
Volume 61, Issue 9-10, Pages 590-597

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/ijch.202100062

Keywords

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Funding

  1. National Science Foundation [DMR 2004435]
  2. Clare Boothe Luce Foundation
  3. Division of Chemistry (CHE)
  4. Division of Materials Research (DMR), National Science Foundation [NSF/CHE-1834750]
  5. U.S. DOE [DE-AC02-06CH11357]
  6. EPSRC [EP/L000202, EP/R029431]

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This study reported the first single-crystal structure of the nucleobase derivative 5-aminouracil, which had previously only been studied as aggregates of microcrystalline particles. Crystal structure prediction efforts revealed that a good match to the experimental powder pattern required using the experimental cell parameters.
The nucleobase derivative 5-aminouracil (AUr, C4H5N3O2) is of interest for its biological activity, yet the solid state structure of this compound has remained elusive owing to its propensity to crystallize as aggregates of microcrystalline particles. Here we report the first single-crystal structure of AUr determined from synchrotron x-ray diffraction data. An early crystal structure prediction effort, which assumed that AUr was rigid in the isolated molecule optimized conformation, provided several poor matches to the simulated PXRD pattern. Revisiting these crystal structures, by periodic electronic level modelling (PBE-TS optimization) gave more realistic relative lattice energies, but a good match to the experimental powder pattern required using the experimental cell parameters. PXRD and Raman spectroscopy suggest that phase impurities may be present in the bulk crystallization product, though the identity of alternative polymorphs could not be confirmed on the basis of the data available.

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